1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine

C14H16BrNO2 — CID 117494919

IUPAC1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine
SMILESNC1(c2cc3c(cc2Br)OCC2(CC2)CO3)CC1
InChIInChI=1S/C14H16BrNO2/c15-10-6-12-11(5-9(10)14(16)3-4-14)17-7-13(1-2-13)8-18-12/h5-6H,1-4,7-8,16H2
InChIKeyKAGHVDMGWKDBDN-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.95
Rot. Bonds1

About 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine

1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine (PubChem CID 117494919) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine.

Molecular Properties

Compound Name1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine
PubChem CID117494919
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine
SMILESNC1(c2cc3c(cc2Br)OCC2(CC2)CO3)CC1
InChIInChI=1S/C14H16BrNO2/c15-10-6-12-11(5-9(10)14(16)3-4-14)17-7-13(1-2-13)8-18-12/h5-6H,1-4,7-8,16H2
InChIKeyKAGHVDMGWKDBDN-UHFFFAOYSA-N
XLogP2.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine with MolForge

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
CID 117496953
2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol
CID 117499316
7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid
CID 117481519
3-(1-aminocyclopropyl)-4-bromoaniline
CID 84690977
1-[(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]cyclopropan-1-amine
CID 117448914
1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440829
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040
6-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carbonitrile
CID 117449394
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116
1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84808815

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine?
The IUPAC name of 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine (CID 117494919) is 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine.
What is the SMILES notation for 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine?
The canonical SMILES for 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine is NC1(c2cc3c(cc2Br)OCC2(CC2)CO3)CC1.
What is the InChIKey of 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine?
The InChIKey is KAGHVDMGWKDBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-10-6-12-11(5-9(10)14(16)3-4-14)17-7-13(1-2-13)8-18-12/h5-6H,1-4,7-8,16H2.
What are the key properties of 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine?
1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine is sourced from PubChem (CID 117494919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).